N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 724073
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H26N4O2/c1-15-19(18-6-7-22-10-17(18)11-23-15)12-24-21(26)14-25-8-9-27-20-5-3-2-4-16(20)13-25/h2-5,11,22H,6-10,12-14H2,1H3,(H,24,26)
• InChIKey: MDNDQTKXDJQUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.094588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1207876
• LogD (pH = 7.4): -0.8088285
• Log P: 0.71657133
• 摩尔折射率: 105.5032 cm^3
• 极化性: 40.752457 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.39
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4